2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium
Star0
Identification
- Generic Name
- 2-aminooxyethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]-methyl-sulfonium
- DrugBank Accession Number
- DB02523
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 357.409
Monoisotopic: 357.13449888 - Chemical Formula
- C13H21N6O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RMAOLICYOBWFLA-OCVRIJAPSA-N
- InChI
- InChI=1S/C13H21N6O4S/c1-24(3-2-22-15)4-7-9(20)10(21)13(23-7)19-6-18-8-11(14)16-5-17-12(8)19/h5-7,9-10,13,20-21H,2-4,15H2,1H3,(H2,14,16,17)/q+1/t7-,9+,10+,13+,24?/m0/s1
- IUPAC Name
- (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[2-(aminooxy)ethyl](methyl)sulfaniumyl}methyl)oxolane-3,4-diol
- SMILES
- [H][C@@]1(C[S+](C)CCON)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1m4n
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.96 mg/mL ALOGPS logP 0.43 ALOGPS logP -2.7 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 12.44 Chemaxon pKa (Strongest Basic) 4.5 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 154.56 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 88.11 m3·mol-1 Chemaxon Polarizability 36.26 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9024 Blood Brain Barrier - 0.5438 Caco-2 permeable - 0.6654 P-glycoprotein substrate Substrate 0.7335 P-glycoprotein inhibitor I Non-inhibitor 0.8982 P-glycoprotein inhibitor II Non-inhibitor 0.9896 Renal organic cation transporter Non-inhibitor 0.916 CYP450 2C9 substrate Non-substrate 0.8685 CYP450 2D6 substrate Non-substrate 0.7933 CYP450 3A4 substrate Substrate 0.6145 CYP450 1A2 substrate Non-inhibitor 0.7628 CYP450 2C9 inhibitor Non-inhibitor 0.7989 CYP450 2D6 inhibitor Non-inhibitor 0.8829 CYP450 2C19 inhibitor Non-inhibitor 0.7916 CYP450 3A4 inhibitor Non-inhibitor 0.8116 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9326 Ames test AMES toxic 0.533 Carcinogenicity Non-carcinogens 0.896 Biodegradation Not ready biodegradable 0.9818 Rat acute toxicity 2.4253 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9176 hERG inhibition (predictor II) Non-inhibitor 0.572
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.95619 predictedDeepCCS 1.0 (2019) [M+H]+ 180.3142 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.48753 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:18